[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate

C50H61NO11 — CID 24867037

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate (PubChem CID 24867037) has the molecular formula C50H61NO11 and a molecular weight of 852.03 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
• PubChem CID: 24867037
• Molecular Formula: C50H61NO11
• Molecular Weight: 852.03 g/mol
• Exact Mass: 851.42
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C(C)C)[C@H](NCc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C50H61NO11/c1-29(2)39(41(35-22-16-11-17-23-35)51-26-33-18-12-9-13-19-33)46(56)61-36-25-50(57)45(58-27-34-20-14-10-15-21-34)43-48(8,37(54)24-38-49(43,28-59-38)62-32(5)53)44(55)42(60-31(4)52)40(30(36)3)47(50,6)7/h9-23,29,36-39,41-43,45,51,54,57H,24-28H2,1-8H3/t36-,37-,38+,39+,41+,42+,43-,45-,48+,49-,50+/m0/s1
• InChIKey: KYZQOEUSIXUEPI-MKEFHIKWSA-N
• XLogP: 6.37
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.03
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate (CID 24867037) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C(C)C)[C@H](NCc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?

The InChIKey is KYZQOEUSIXUEPI-MKEFHIKWSA-N. The full InChI is InChI=1S/C50H61NO11/c1-29(2)39(41(35-22-16-11-17-23-35)51-26-33-18-12-9-13-19-33)46(56)61-36-25-50(57)45(58-27-34-20-14-10-15-21-34)43-48(8,37(54)24-38-49(43,28-59-38)62-32(5)53)44(55)42(60-31(4)52)40(30(36)3)47(50,6)7/h9-23,29,36-39,41-43,45,51,54,57H,24-28H2,1-8H3/t36-,37-,38+,39+,41+,42+,43-,45-,48+,49-,50+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate has a molecular weight of 852.03 g/mol, XLogP of 6.37, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate is sourced from PubChem (CID 24867037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).